Searched refs:MD_Opt_OK (Results 1 – 6 of 6) sorted by relevance
190 MD_Opt_OK = 1; in NoMD()528 MD_Opt_OK = 0; in VerletXYZ()711 MD_Opt_OK = 0; in Steepest_Descent()985 MD_Opt_OK = 0; in Cell_Opt_SD()2727 MD_Opt_OK =1; in GDIIS()3175 MD_Opt_OK =1; in RF()5641 MD_Opt_OK = 0; in NVT_VS()5854 MD_Opt_OK = 0; in NVT_Langevin()6202 MD_Opt_OK = 0; in NVT_VS2()6430 MD_Opt_OK = 0; in NVT_VS4()[all …]
88 } while(MD_Opt_OK==0 && MD_iter<=MD_IterNumber); in CellCub()290 } while(MD_Opt_OK==0 && MD_iter<=MD_IterNumber); in CellTet()
354 MD_Opt_OK = 0; in neb()466 } while (MD_Opt_OK==0 && iter<=MD_IterNumber); in neb()693 MD_Opt_OK = 0; in neb()818 } while (MD_Opt_OK==0 && iter<=MD_IterNumber); in neb()1089 MD_Opt_OK = 0; in neb()1219 } while (MD_Opt_OK==0 && iter<=MD_IterNumber); in neb()1638 if (Max_Force<MD_Opt_criterion) MD_Opt_OK = 1; in Update_Coordinates()1936 MD_Opt_OK =1; in DIIS_BFGS()
600 } while(MD_Opt_OK==0 && (MD_iter+MD_Current_Iter)<=MD_IterNumber); in main()
504 } while(MD_Opt_OK==0 && MD_iter<=MD_IterNumber); in run_main()
2472 int MD_Opt_OK,orbitalOpt_SCF,orbitalOpt_MD,orbitalOpt_per_MDIter; variable